MTK++ Latest version: 0.2.0

amber.h
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00001 
00033 #ifndef AMBER_H
00034 #define AMBER_H
00035 
00036 #include "mmPotential.h"
00037 
00038 #include <iostream>
00039 #include <string>
00040 #include <vector>
00041 #include <algorithm>
00042 
00043 namespace MTKpp
00044 {
00045 
00046 class amberBond;
00047 class amberAngle;
00048 class amberTorsion;
00049 class amberImproper;
00050 class amberNonBonded;
00051 
00052 // ============================================================
00053 // Class : amber()
00054 // ------------------------------------------------------------
00102 // ============================================================
00103 class amber : public mmPotential
00104 {
00105     friend class amberNonBonded;
00106 public:
00110     amber();
00111 
00115     virtual ~amber();
00116 
00120     void amberInitialize();
00121 
00125     virtual double calcBondEnergy();
00126 
00130     virtual double calcAngleEnergy();
00131 
00135     virtual double calcTorsionEnergy();
00136 
00140     virtual double calcImproperEnergy();
00141 
00145     virtual double calcNonBondedEnergy();
00146 
00150     virtual double calcHBondEnergy();
00151 
00155     void setR6(double);
00156 
00160     void setR12(double);
00161 
00165     void setVDW14(double);
00166 
00170     void setVDW(double);
00171 
00175     void setEle14(double);
00176 
00180     void setEle(double);
00181 
00182     /*
00183        \brief print pairwise decomposition data
00184     */
00185     virtual void printPWD(int i, int j, double r6, double r12, double vdw_energy, double electrostatic, double r);
00186 
00187 protected: // DATA
00189     amberBond*          pAmberBond;
00190 
00192     amberAngle*         pAmberAngle;
00193 
00195     amberTorsion*       pAmberTorsion;
00196 
00198     //amberImproper*      pAmberImproper;
00199 
00201     amberNonBonded*     pAmberNonBonded;
00202 
00203 };
00204 
00205 } // MTKpp namespace
00206 #endif // AMBER_H
00207 

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